2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate

C22H27N3S — CID 14945087

IUPAC2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
SMILESc1ccc(/N=C(\SCCN2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3S/c1-2-10-21(11-3-1)23-22(26-17-16-24-13-6-7-14-24)25-15-12-19-8-4-5-9-20(19)18-25/h1-5,8-11H,6-7,12-18H2/b23-22-
InChIKeyXRALDKFJNLVMPF-FCQUAONHSA-N
MW365.55 g/mol
LogP4.56
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate

2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate (PubChem CID 14945087) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
PubChem CID14945087
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
SMILESc1ccc(/N=C(\SCCN2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3S/c1-2-10-21(11-3-1)23-22(26-17-16-24-13-6-7-14-24)25-15-12-19-8-4-5-9-20(19)18-25/h1-5,8-11H,6-7,12-18H2/b23-22-
InChIKeyXRALDKFJNLVMPF-FCQUAONHSA-N
XLogP4.56
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride
CID 23463673
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415278
[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate
CID 166451349
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The IUPAC name of 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate (CID 14945087) is 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate is c1ccc(/N=C(\SCCN2CCCC2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The InChIKey is XRALDKFJNLVMPF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3S/c1-2-10-21(11-3-1)23-22(26-17-16-24-13-6-7-14-24)25-15-12-19-8-4-5-9-20(19)18-25/h1-5,8-11H,6-7,12-18H2/b23-22-.
What are the key properties of 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate has a molecular weight of 365.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate is sourced from PubChem (CID 14945087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).